(2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol

C35H56O5S2 — CID 11628737

About (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol

(2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol (PubChem CID 11628737) has the molecular formula C35H56O5S2 and a molecular weight of 620.96 g/mol. Its IUPAC name is (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol.

Molecular Properties

• Compound Name: (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol
• PubChem CID: 11628737
• Molecular Formula: C35H56O5S2
• Molecular Weight: 620.96 g/mol
• Exact Mass: 620.36
• IUPAC Name: (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol
• SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC[C@@H](O)[C@@H](O)CO)c(C(C)(C)C)c1
• InChI: InChI=1S/C35H56O5S2/c1-31(2,3)23-15-21(16-24(29(23)39)32(4,5)6)41-35(13,14)42-22-17-25(33(7,8)9)30(26(18-22)34(10,11)12)40-20-28(38)27(37)19-36/h15-18,27-28,36-39H,19-20H2,1-14H3/t27-,28+/m0/s1
• InChIKey: OKYHJQSITLTCSP-WUFINQPMSA-N
• XLogP: 8.30
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.96
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol?

The IUPAC name of (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol (CID 11628737) is (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol.

What is the SMILES notation for (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol?

The canonical SMILES for (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC[C@@H](O)[C@@H](O)CO)c(C(C)(C)C)c1.

What is the InChIKey of (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol?

The InChIKey is OKYHJQSITLTCSP-WUFINQPMSA-N. The full InChI is InChI=1S/C35H56O5S2/c1-31(2,3)23-15-21(16-24(29(23)39)32(4,5)6)41-35(13,14)42-22-17-25(33(7,8)9)30(26(18-22)34(10,11)12)40-20-28(38)27(37)19-36/h15-18,27-28,36-39H,19-20H2,1-14H3/t27-,28+/m0/s1.

What are the key properties of (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol?

(2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol has a molecular weight of 620.96 g/mol, XLogP of 8.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol is sourced from PubChem (CID 11628737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).